4-[4-[[2-(hydroxymethyl)phenyl]methyl]piperazine-1-carbonyl]benzonitrile

C20H21N3O2 — CID 50953538

IUPAC4-[4-[[2-(hydroxymethyl)phenyl]methyl]piperazine-1-carbonyl]benzonitrile
SMILESN#Cc1ccc(C(=O)N2CCN(Cc3ccccc3CO)CC2)cc1
InChIInChI=1S/C20H21N3O2/c21-13-16-5-7-17(8-6-16)20(25)23-11-9-22(10-12-23)14-18-3-1-2-4-19(18)15-24/h1-8,24H,9-12,14-15H2
InChIKeyNLJOTGITSMNHJE-UHFFFAOYSA-N
MW335.41 g/mol
LogP2.01
Rot. Bonds4

About 4-[4-[[2-(hydroxymethyl)phenyl]methyl]piperazine-1-carbonyl]benzonitrile

4-[4-[[2-(hydroxymethyl)phenyl]methyl]piperazine-1-carbonyl]benzonitrile (PubChem CID 50953538) has the molecular formula C20H21N3O2 and a molecular weight of 335.41 g/mol. Its IUPAC name is 4-[4-[[2-(hydroxymethyl)phenyl]methyl]piperazine-1-carbonyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[[2-(hydroxymethyl)phenyl]methyl]piperazine-1-carbonyl]benzonitrile
PubChem CID50953538
Molecular FormulaC20H21N3O2
Molecular Weight335.41 g/mol
Exact Mass335.16
IUPAC Name4-[4-[[2-(hydroxymethyl)phenyl]methyl]piperazine-1-carbonyl]benzonitrile
SMILESN#Cc1ccc(C(=O)N2CCN(Cc3ccccc3CO)CC2)cc1
InChIInChI=1S/C20H21N3O2/c21-13-16-5-7-17(8-6-16)20(25)23-11-9-22(10-12-23)14-18-3-1-2-4-19(18)15-24/h1-8,24H,9-12,14-15H2
InChIKeyNLJOTGITSMNHJE-UHFFFAOYSA-N
XLogP2.01
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[4-(4-chlorobenzoyl)piperazin-1-yl]methyl]benzonitrile
CID 15284673
3-[4-(4-cyanobenzoyl)piperazin-1-yl]propanoic acid
CID 43522193
4-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]benzonitrile
CID 18104688
4-[[4-[4-(methylsulfanylmethyl)benzoyl]piperazin-1-yl]methyl]benzonitrile
CID 17405678
4-[[4-(4-ethylbenzoyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 51331648
2-[4-(4-cyanobenzoyl)-1,4-diazepan-1-yl]acetic acid
CID 62823914
2-[4-(4-cyanobenzoyl)piperazin-1-yl]-N,N-dimethylacetamide
CID 9021763
4-(azepane-1-carbonyl)benzonitrile
CID 7964092
4-cyano-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]benzamide
CID 8968920
4-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-carbonyl]benzonitrile
CID 9397229
3-[[4-(4-ethylbenzoyl)piperazin-1-yl]methyl]-4-fluorobenzonitrile
CID 35137953
(4-chlorophenyl)-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 19294991

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-(hydroxymethyl)phenyl]methyl]piperazine-1-carbonyl]benzonitrile?
The IUPAC name of 4-[4-[[2-(hydroxymethyl)phenyl]methyl]piperazine-1-carbonyl]benzonitrile (CID 50953538) is 4-[4-[[2-(hydroxymethyl)phenyl]methyl]piperazine-1-carbonyl]benzonitrile.
What is the SMILES notation for 4-[4-[[2-(hydroxymethyl)phenyl]methyl]piperazine-1-carbonyl]benzonitrile?
The canonical SMILES for 4-[4-[[2-(hydroxymethyl)phenyl]methyl]piperazine-1-carbonyl]benzonitrile is N#Cc1ccc(C(=O)N2CCN(Cc3ccccc3CO)CC2)cc1.
What is the InChIKey of 4-[4-[[2-(hydroxymethyl)phenyl]methyl]piperazine-1-carbonyl]benzonitrile?
The InChIKey is NLJOTGITSMNHJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2/c21-13-16-5-7-17(8-6-16)20(25)23-11-9-22(10-12-23)14-18-3-1-2-4-19(18)15-24/h1-8,24H,9-12,14-15H2.
What are the key properties of 4-[4-[[2-(hydroxymethyl)phenyl]methyl]piperazine-1-carbonyl]benzonitrile?
4-[4-[[2-(hydroxymethyl)phenyl]methyl]piperazine-1-carbonyl]benzonitrile has a molecular weight of 335.41 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[2-(hydroxymethyl)phenyl]methyl]piperazine-1-carbonyl]benzonitrile is sourced from PubChem (CID 50953538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).